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ENAMINE-ZINC03213066

 MMsINC code: MMs01308308
Type: Neutral
Formula: C13H13NO4S
SMILES:   s1c2c(nc1CC(OC(=O)C)CC(O)=O)cccc2
InChI:   InChI=1/C13H13NO4S/c1-8(15)18-9(7-13(16)17)6-12-14-10-4-2-3-5-11(10)19-12/h2-5,9H,6-7H2,1H3,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -2.23013  SlogP: 2.24517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853753  Sterimol/B1: 2.01914  Sterimol/B2: 3.27578  Sterimol/B3: 3.54003
  Sterimol/B4: 7.22708  Sterimol/L: 14.8788 
 
 Surface and Volume Properties
  Accessible surface: 482.862  Positive charged surface: 278.855  Negative charged surface: 204.007  Volume: 245.375
  Hydrophobic surface: 359.333  Hydrophilic surface: 123.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01308309
ENAMINE-ZINC03213066